N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chloro-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-cyclopentyloxybenzenesulfonamide

C28H34ClF2N3O5S — CID 146201632

About N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chloro-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-cyclopentyloxybenzenesulfonamide

N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chloro-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-cyclopentyloxybenzenesulfonamide (PubChem CID 146201632) has the molecular formula C28H34ClF2N3O5S and a molecular weight of 598.11 g/mol. Its IUPAC name is N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chloro-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-cyclopentyloxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chloro-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-cyclopentyloxybenzenesulfonamide
• PubChem CID: 146201632
• Molecular Formula: C28H34ClF2N3O5S
• Molecular Weight: 598.11 g/mol
• Exact Mass: 597.19
• IUPAC Name: N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chloro-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-cyclopentyloxybenzenesulfonamide
• SMILES: COc1cc(C(F)(F)C(NS(=O)(=O)c2ccc(OC3CCCC3)cc2)C(=O)N2C3CCC2CC(N)C3)ccc1Cl
• InChI: InChI=1S/C28H34ClF2N3O5S/c1-38-25-14-17(6-13-24(25)29)28(30,31)26(27(35)34-19-7-8-20(34)16-18(32)15-19)33-40(36,37)23-11-9-22(10-12-23)39-21-4-2-3-5-21/h6,9-14,18-21,26,33H,2-5,7-8,15-16,32H2,1H3
• InChIKey: ZAJMFPPWXHQCHF-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.11
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chloro-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-cyclopentyloxybenzenesulfonamide?

The IUPAC name of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chloro-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-cyclopentyloxybenzenesulfonamide (CID 146201632) is N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chloro-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-cyclopentyloxybenzenesulfonamide.

What is the SMILES notation for N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chloro-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-cyclopentyloxybenzenesulfonamide?

The canonical SMILES for N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chloro-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-cyclopentyloxybenzenesulfonamide is COc1cc(C(F)(F)C(NS(=O)(=O)c2ccc(OC3CCCC3)cc2)C(=O)N2C3CCC2CC(N)C3)ccc1Cl.

What is the InChIKey of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chloro-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-cyclopentyloxybenzenesulfonamide?

The InChIKey is ZAJMFPPWXHQCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF2N3O5S/c1-38-25-14-17(6-13-24(25)29)28(30,31)26(27(35)34-19-7-8-20(34)16-18(32)15-19)33-40(36,37)23-11-9-22(10-12-23)39-21-4-2-3-5-21/h6,9-14,18-21,26,33H,2-5,7-8,15-16,32H2,1H3.

What are the key properties of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chloro-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-cyclopentyloxybenzenesulfonamide?

N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chloro-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-cyclopentyloxybenzenesulfonamide has a molecular weight of 598.11 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chloro-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-cyclopentyloxybenzenesulfonamide is sourced from PubChem (CID 146201632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).